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PUBCHEM-ZINC04473609

 MMsINC code: MMs03124454
Type: Neutral
Formula: C16H16N4O3
SMILES:   Oc1cc(ccc1O)\C=C\1/N2N\C(=C/C)\C(=NC2=NC/1=O)CC
InChI:   InChI=1/C16H16N4O3/c1-3-10-11(4-2)19-20-12(15(23)18-16(20)17-10)7-9-5-6-13(21)14(22)8-9/h4-8,19,21-22H,3H2,1-2H3/b11-4+,12-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.329 g/mol  logS: -3.01948  SlogP: 1.9099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513849  Sterimol/B1: 2.15888  Sterimol/B2: 2.6281  Sterimol/B3: 4.38014
  Sterimol/B4: 6.43891  Sterimol/L: 16.5926 
 
 Surface and Volume Properties
  Accessible surface: 538.683  Positive charged surface: 339.202  Negative charged surface: 199.481  Volume: 282
  Hydrophobic surface: 305.023  Hydrophilic surface: 233.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.